4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine

C14H12N6S2 — CID 166512480

IUPAC4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine
SMILESCc1cc(N)c(-c2c(N)cc(C)c3nsnc23)c2nsnc12
InChIInChI=1S/C14H12N6S2/c1-5-3-7(15)9(13-11(5)17-21-19-13)10-8(16)4-6(2)12-14(10)20-22-18-12/h3-4H,15-16H2,1-2H3
InChIKeyHGAGJGCNWFTKEL-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.14
Rot. Bonds1

About 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine

4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine (PubChem CID 166512480) has the molecular formula C14H12N6S2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine.

Molecular Properties

Compound Name4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine
PubChem CID166512480
Molecular FormulaC14H12N6S2
Molecular Weight328.43 g/mol
Exact Mass328.06
IUPAC Name4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine
SMILESCc1cc(N)c(-c2c(N)cc(C)c3nsnc23)c2nsnc12
InChIInChI=1S/C14H12N6S2/c1-5-3-7(15)9(13-11(5)17-21-19-13)10-8(16)4-6(2)12-14(10)20-22-18-12/h3-4H,15-16H2,1-2H3
InChIKeyHGAGJGCNWFTKEL-UHFFFAOYSA-N
XLogP3.14
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine?
The IUPAC name of 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine (CID 166512480) is 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine.
What is the SMILES notation for 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine?
The canonical SMILES for 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine is Cc1cc(N)c(-c2c(N)cc(C)c3nsnc23)c2nsnc12.
What is the InChIKey of 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine?
The InChIKey is HGAGJGCNWFTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6S2/c1-5-3-7(15)9(13-11(5)17-21-19-13)10-8(16)4-6(2)12-14(10)20-22-18-12/h3-4H,15-16H2,1-2H3.
What are the key properties of 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine?
4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine has a molecular weight of 328.43 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine is sourced from PubChem (CID 166512480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).